3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline

C19H21F2N3O3 — CID 169091916

IUPAC3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])c(N3CCC(F)(F)CC3)c2)cc1
InChIInChI=1S/C19H21F2N3O3/c1-27-16-5-2-14(3-6-16)13-22-15-4-7-17(24(25)26)18(12-15)23-10-8-19(20,21)9-11-23/h2-7,12,22H,8-11,13H2,1H3
InChIKeyULHAVMMYLFEBGF-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.45
Rot. Bonds6

About 3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline

3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline (PubChem CID 169091916) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline
PubChem CID169091916
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])c(N3CCC(F)(F)CC3)c2)cc1
InChIInChI=1S/C19H21F2N3O3/c1-27-16-5-2-14(3-6-16)13-22-15-4-7-17(24(25)26)18(12-15)23-10-8-19(20,21)9-11-23/h2-7,12,22H,8-11,13H2,1H3
InChIKeyULHAVMMYLFEBGF-UHFFFAOYSA-N
XLogP4.45
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline?
The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline (CID 169091916) is 3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline is COc1ccc(CNc2ccc([N+](=O)[O-])c(N3CCC(F)(F)CC3)c2)cc1.
What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline?
The InChIKey is ULHAVMMYLFEBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-27-16-5-2-14(3-6-16)13-22-15-4-7-17(24(25)26)18(12-15)23-10-8-19(20,21)9-11-23/h2-7,12,22H,8-11,13H2,1H3.
What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline?
3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline has a molecular weight of 377.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoropiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 169091916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).